tert-butyl (2R)-2-[[(2S)-3-(1-dimethylboranylethylamino)-3-oxo-2-(phenylmethoxycarbonylamino)propoxy]methyl]pyrrolidine-1-carboxylate

C25H40BN3O6 — CID 158202224

IUPACtert-butyl (2R)-2-[[(2S)-3-(1-dimethylboranylethylamino)-3-oxo-2-(phenylmethoxycarbonylamino)propoxy]methyl]pyrrolidine-1-carboxylate
SMILESCB(C)C(C)NC(=O)[C@H](COC[C@H]1CCCN1C(=O)OC(C)(C)C)NC(=O)OCc1ccccc1
InChIInChI=1S/C25H40BN3O6/c1-18(26(5)6)27-22(30)21(28-23(31)34-15-19-11-8-7-9-12-19)17-33-16-20-13-10-14-29(20)24(32)35-25(2,3)4/h7-9,11-12,18,20-21H,10,13-17H2,1-6H3,(H,27,30)(H,28,31)/t18?,20-,21+/m1/s1
InChIKeyPORBCPHEBRZHDT-HBYOEVMUSA-N
MW489.42 g/mol
LogP3.50
Rot. Bonds10

About tert-butyl (2R)-2-[[(2S)-3-(1-dimethylboranylethylamino)-3-oxo-2-(phenylmethoxycarbonylamino)propoxy]methyl]pyrrolidine-1-carboxylate

tert-butyl (2R)-2-[[(2S)-3-(1-dimethylboranylethylamino)-3-oxo-2-(phenylmethoxycarbonylamino)propoxy]methyl]pyrrolidine-1-carboxylate (PubChem CID 158202224) has the molecular formula C25H40BN3O6 and a molecular weight of 489.42 g/mol. Its IUPAC name is tert-butyl (2R)-2-[[(2S)-3-(1-dimethylboranylethylamino)-3-oxo-2-(phenylmethoxycarbonylamino)propoxy]methyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R)-2-[[(2S)-3-(1-dimethylboranylethylamino)-3-oxo-2-(phenylmethoxycarbonylamino)propoxy]methyl]pyrrolidine-1-carboxylate
PubChem CID158202224
Molecular FormulaC25H40BN3O6
Molecular Weight489.42 g/mol
Exact Mass489.30
IUPAC Nametert-butyl (2R)-2-[[(2S)-3-(1-dimethylboranylethylamino)-3-oxo-2-(phenylmethoxycarbonylamino)propoxy]methyl]pyrrolidine-1-carboxylate
SMILESCB(C)C(C)NC(=O)[C@H](COC[C@H]1CCCN1C(=O)OC(C)(C)C)NC(=O)OCc1ccccc1
InChIInChI=1S/C25H40BN3O6/c1-18(26(5)6)27-22(30)21(28-23(31)34-15-19-11-8-7-9-12-19)17-33-16-20-13-10-14-29(20)24(32)35-25(2,3)4/h7-9,11-12,18,20-21H,10,13-17H2,1-6H3,(H,27,30)(H,28,31)/t18?,20-,21+/m1/s1
InChIKeyPORBCPHEBRZHDT-HBYOEVMUSA-N
XLogP3.50
TPSA106.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.42
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

benzyl (2S)-2-(2-hydroxypropoxymethyl)pyrrolidine-1-carboxylate
CID 177494316
(2S)-2-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-2-yl]ethoxycarbonylamino]-3-phenylpropanoic acid
CID 14725108
tert-butyl 2-(phenylmethoxymethyl)azetidine-1-carboxylate
CID 22001466
benzyl (2S)-2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]methyl]piperidine-1-carboxylate
CID 129385635
tert-butyl (2S)-2-[(4-phenylmethoxyphenoxy)methyl]pyrrolidine-1-carboxylate
CID 68999596
benzyl (2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoyl]pyrrolidine-2-carboxylate
CID 15283082
tert-butyl 4-[(1R)-1-(phenylmethoxycarbonylamino)ethyl]piperidine-1-carboxylate
CID 154652435
tert-butyl (2S)-1-[3-acetyloxy-2-(phenylmethoxycarbonylamino)propanoyl]pyrrolidine-2-carboxylate
CID 138597495
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]propanoic acid
CID 1268233
(3S)-4-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-1-yl]-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid
CID 102601946
tert-butyl (2S)-2-[[methyl(phenylmethoxycarbonyl)amino]methyl]pyrrolidine-1-carboxylate
CID 168883355
tert-butyl 3-[(3R)-1-[(2S)-2-(phenylmethoxycarbonylamino)propyl]piperidin-3-yl]azetidine-1-carboxylate
CID 134210961

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-2-[[(2S)-3-(1-dimethylboranylethylamino)-3-oxo-2-(phenylmethoxycarbonylamino)propoxy]methyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2R)-2-[[(2S)-3-(1-dimethylboranylethylamino)-3-oxo-2-(phenylmethoxycarbonylamino)propoxy]methyl]pyrrolidine-1-carboxylate (CID 158202224) is tert-butyl (2R)-2-[[(2S)-3-(1-dimethylboranylethylamino)-3-oxo-2-(phenylmethoxycarbonylamino)propoxy]methyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R)-2-[[(2S)-3-(1-dimethylboranylethylamino)-3-oxo-2-(phenylmethoxycarbonylamino)propoxy]methyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2R)-2-[[(2S)-3-(1-dimethylboranylethylamino)-3-oxo-2-(phenylmethoxycarbonylamino)propoxy]methyl]pyrrolidine-1-carboxylate is CB(C)C(C)NC(=O)[C@H](COC[C@H]1CCCN1C(=O)OC(C)(C)C)NC(=O)OCc1ccccc1.
What is the InChIKey of tert-butyl (2R)-2-[[(2S)-3-(1-dimethylboranylethylamino)-3-oxo-2-(phenylmethoxycarbonylamino)propoxy]methyl]pyrrolidine-1-carboxylate?
The InChIKey is PORBCPHEBRZHDT-HBYOEVMUSA-N. The full InChI is InChI=1S/C25H40BN3O6/c1-18(26(5)6)27-22(30)21(28-23(31)34-15-19-11-8-7-9-12-19)17-33-16-20-13-10-14-29(20)24(32)35-25(2,3)4/h7-9,11-12,18,20-21H,10,13-17H2,1-6H3,(H,27,30)(H,28,31)/t18?,20-,21+/m1/s1.
What are the key properties of tert-butyl (2R)-2-[[(2S)-3-(1-dimethylboranylethylamino)-3-oxo-2-(phenylmethoxycarbonylamino)propoxy]methyl]pyrrolidine-1-carboxylate?
tert-butyl (2R)-2-[[(2S)-3-(1-dimethylboranylethylamino)-3-oxo-2-(phenylmethoxycarbonylamino)propoxy]methyl]pyrrolidine-1-carboxylate has a molecular weight of 489.42 g/mol, XLogP of 3.50, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-2-[[(2S)-3-(1-dimethylboranylethylamino)-3-oxo-2-(phenylmethoxycarbonylamino)propoxy]methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 158202224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).